While the motion of twist boundaries could be readily studied by atomistic simulations with molecular dynamics under the action of an elastic driving force, the approach fails for tilt boundaries. This was due to the interaction of the elastic stress with the grain boundary structure, which caused plastic strain by grain boundary sliding. A novel concept, the orientation correlated driving force, was introduced to circumvent this problem. It was shown that this concept could be successfully applied to the study of the migration of tilt boundaries. The migration behavior of several twist and tilt grain boundaries was investigated. The transition from low-to high-angle boundaries could be captured, and a structural transition of tilt boundaries was found at high temperatures, which also affected the migration behavior. The results compare well with experimental results of the motion high-angle boundaries, but for low-angle boundaries, the agreement was poor.

Atomistic Simulations of Grain Boundary Migration in Copper. B.Schönfelder, G.Gottstein, L.S.Shvindlerman: Metallurgical and Materials Transactions A, 2006, 37[6], 1757-71